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Compound Detail

CHEMBL209953

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CN(CCCNc1ccnc2cc(Cl)ccc12)CCCN1c2ccccc2CCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209953
Phase Preclinical
Structure Type MOL
InChI Key PDWQYJAOQFZCCO-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

485.1
MW (Da)
6.95
ALogP
4
HBA
1
HBD
31.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33ClN4
MW 485.08
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.15

Activity Summary

IC50 11 meas. best 8.54
Kd 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.54 8.41 2.9 10
ADMET
CHEMBL612558
 IC50 6.16 6.16 700.0 1
Heme
CHEMBL4651321
 Kd 5.07 5.07 8600.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 7.5 10'-5/M Not specified

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2.9 nM 8.54 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 16942036
Plasmodium falciparum IC50 = 2.9 nM 8.54 Antimicrobial activity against Plasmodium falciparum D6 infected in human erythr... 25461328
Plasmodium falciparum IC50 = 3.0 nM 8.52 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... 20088608
Plasmodium falciparum IC50 = 3.0 nM 8.52 Antimalarial activity against Plasmodium falciparum D6 assessed as inhibition of... 25913864
Plasmodium falciparum IC50 = 3.0 nM 8.52 Antimalarial activity against Chloroquine sensitive Plasmodium falciparum D6 ass... 37484560
Plasmodium falciparum IC50 = 5.0 nM 8.3 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 af... 20088608
Plasmodium falciparum IC50 = 5.0 nM 8.3 Antimalarial activity against Plasmodium falciparum Dd2 assessed as inhibition o... 25913864
Plasmodium falciparum IC50 = 5.0 nM 8.3 Antimalarial activity against Chloroquine resistant Plasmodium falciparum Dd2 as... 37484560
Plasmodium falciparum IC50 = 5.3 nM 8.28 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 16942036
Plasmodium falciparum IC50 = 5.3 nM 8.28 Antimicrobial activity against Plasmodium falciparum Dd2 infected in human eryth... 25461328
ADMET IC50 = 700.0 nM 6.16 Cytotoxicity against C57B1/6J mouse splenic lymphocyte after 24 hrs by alamar bl... 20088608
Heme Kd = 8600.0 nM 5.07 Binding affinity to heme after 4 hrs by equilibrium binding assay 20684562

Literature References

PubMed DOI Target Context # Activities
20684562 10.1021/jm1006484 ADMET 8
20684562 10.1021/jm1006484 Plasmodium berghei 6
20684562 10.1021/jm1006484 Plasmodium falciparum 5
16942036 10.1021/jm060399n Plasmodium falciparum 2
20088608 10.1021/jm900972u Plasmodium falciparum 2
25461328 10.1016/j.ejmech.2014.11.022 Plasmodium falciparum 2
25913864 10.1016/j.bmc.2015.04.017 Plasmodium falciparum 2
37484560 10.1039/d3md00083d Plasmodium falciparum 2
16942036 10.1021/jm060399n Plasmodium yoelii 1
20088608 10.1021/jm900972u ADMET 1
20088608 10.1021/jm900972u Unchecked 1
20684562 10.1021/jm1006484 Heme 1
20684562 10.1021/jm1006484 Unchecked 1
25461328 10.1016/j.ejmech.2014.11.022 Heme 1

Data from ChEMBL 36 via Core Engine